data_QPP
# 
_chem_comp.id                                    QPP 
_chem_comp.name                                  N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-12-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        301.345 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QPP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2JC6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
QPP CAK  CAK  C 0 1 Y N N -13.183 -84.903 -35.550 4.426  3.038  4.705  CAK  QPP 1  
QPP CAL  CAL  C 0 1 Y N N -13.173 -85.724 -34.426 4.963  3.982  5.581  CAL  QPP 2  
QPP CAM  CAM  C 0 1 Y N N -13.921 -86.910 -34.406 6.330  4.258  5.557  CAM  QPP 3  
QPP CAN  CAN  C 0 1 Y N N -14.661 -87.255 -35.520 7.160  3.590  4.656  CAN  QPP 4  
QPP CAO  CAO  C 0 1 Y N N -14.671 -86.443 -36.642 6.624  2.647  3.780  CAO  QPP 5  
QPP CAP  CAP  C 0 1 Y N N -13.920 -85.263 -36.688 5.254  2.366  3.800  CAP  QPP 6  
QPP C2   C2   C 0 1 Y N N -13.933 -84.423 -37.820 4.700  1.393  2.895  C2   QPP 7  
QPP N1   N1   N 0 1 Y N N -12.891 -83.603 -38.076 5.511  0.387  2.528  N1   QPP 8  
QPP N3   N3   N 0 1 Y N N -15.008 -84.391 -38.637 3.423  1.591  2.510  N3   QPP 9  
QPP C4   C4   C 0 1 Y N N -15.071 -83.559 -39.708 2.900  0.685  1.665  C4   QPP 10 
QPP CAA  CAA  C 0 1 Y N N -16.198 -83.534 -40.544 1.588  0.808  1.213  CAA  QPP 11 
QPP CAB  CAB  C 0 1 Y N N -16.266 -82.696 -41.670 1.026  -0.123 0.335  CAB  QPP 12 
QPP CAC  CAC  C 0 1 Y N N -15.179 -81.865 -41.975 1.778  -1.205 -0.109 CAC  QPP 13 
QPP CAD  CAD  C 0 1 Y N N -14.062 -81.888 -41.131 3.091  -1.352 0.326  CAD  QPP 14 
QPP C5   C5   C 0 1 Y N N -13.994 -82.732 -40.002 3.649  -0.412 1.209  C5   QPP 15 
QPP C6   C6   C 0 1 Y N N -12.874 -82.763 -39.151 4.955  -0.501 1.683  C6   QPP 16 
QPP NAQ  NAQ  N 0 1 N N N -11.832 -81.932 -39.408 5.773  -1.581 1.266  NAQ  QPP 17 
QPP CAR  CAR  C 0 1 Y N N -10.708 -81.851 -38.674 7.159  -1.704 1.083  CAR  QPP 18 
QPP CAV  CAV  C 0 1 Y N N -10.208 -82.712 -37.778 7.691  -2.910 0.658  CAV  QPP 19 
QPP CAU  CAU  C 0 1 Y N N -9.073  -82.137 -37.399 9.038  -2.645 0.599  CAU  QPP 20 
QPP CAW  CAW  C 0 1 N N N -8.088  -82.713 -36.387 10.189 -3.482 0.224  CAW  QPP 21 
QPP NAT  NAT  N 0 1 Y N N -8.904  -80.979 -38.031 9.179  -1.345 0.984  NAT  QPP 22 
QPP NAS  NAS  N 0 1 Y N N -9.876  -80.829 -38.780 8.019  -0.739 1.290  NAS  QPP 23 
QPP HAK  HAK  H 0 1 N N N -12.605 -83.964 -35.539 3.359  2.833  4.736  HAK  QPP 24 
QPP HAL  HAL  H 0 1 N N N -12.571 -85.434 -33.549 4.317  4.501  6.282  HAL  QPP 25 
QPP HAM  HAM  H 0 1 N N N -13.927 -87.567 -33.520 6.748  4.992  6.239  HAM  QPP 26 
QPP HAN  HAN  H 0 1 N N N -15.250 -88.188 -35.514 8.225  3.805  4.637  HAN  QPP 27 
QPP HAO  HAO  H 0 1 N N N -15.284 -86.740 -37.509 7.284  2.135  3.084  HAO  QPP 28 
QPP HAA  HAA  H 0 1 N N N -17.053 -84.190 -40.310 0.978  1.646  1.546  HAA  QPP 29 
QPP HAB  HAB  H 0 1 N N N -17.165 -82.691 -42.309 -0.000 -0.001 0.000  HAB  QPP 30 
QPP HAC  HAC  H 0 1 N N N -15.202 -81.207 -42.860 1.342  -1.928 -0.791 HAC  QPP 31 
QPP HAD  HAD  H 0 1 N N N -13.213 -81.223 -41.362 3.659  -2.206 -0.035 HAD  QPP 32 
QPP HAQ  HAQ  H 0 1 N N N -12.216 -80.989 -39.461 5.249  -2.424 1.062  HAQ  QPP 33 
QPP HAV  HAV  H 0 1 N N N -10.632 -83.670 -37.433 7.204  -3.846 0.422  HAV  QPP 34 
QPP HAW1 1HAW H 0 0 N N N -7.824  -83.735 -36.745 11.143 -2.997 0.493  HAW1 QPP 35 
QPP HAW2 2HAW H 0 0 N N N -8.669  -82.917 -35.457 10.168 -4.469 0.720  HAW2 QPP 36 
QPP HAW3 3HAW H 0 0 N N N -7.135  -82.230 -36.069 10.217 -3.692 -0.861 HAW3 QPP 37 
QPP HAT  HAT  H 0 1 N N N -8.763  -80.193 -37.396 10.034 -0.807 1.060  HAT  QPP 38 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
QPP CAK CAL  SING Y N 1  
QPP CAK CAP  DOUB Y N 2  
QPP CAK HAK  SING N N 3  
QPP CAL CAM  DOUB Y N 4  
QPP CAL HAL  SING N N 5  
QPP CAM CAN  SING Y N 6  
QPP CAM HAM  SING N N 7  
QPP CAN CAO  DOUB Y N 8  
QPP CAN HAN  SING N N 9  
QPP CAO CAP  SING Y N 10 
QPP CAO HAO  SING N N 11 
QPP CAP C2   SING N N 12 
QPP C2  N1   DOUB Y N 13 
QPP C2  N3   SING Y N 14 
QPP N1  C6   SING Y N 15 
QPP N3  C4   DOUB Y N 16 
QPP C4  CAA  SING Y N 17 
QPP C4  C5   SING Y N 18 
QPP CAA CAB  DOUB Y N 19 
QPP CAA HAA  SING N N 20 
QPP CAB CAC  SING Y N 21 
QPP CAB HAB  SING N N 22 
QPP CAC CAD  DOUB Y N 23 
QPP CAC HAC  SING N N 24 
QPP CAD C5   SING Y N 25 
QPP CAD HAD  SING N N 26 
QPP C5  C6   DOUB Y N 27 
QPP C6  NAQ  SING N N 28 
QPP NAQ CAR  SING N N 29 
QPP NAQ HAQ  SING N N 30 
QPP CAR CAV  SING Y N 31 
QPP CAR NAS  DOUB Y N 32 
QPP CAV CAU  DOUB Y N 33 
QPP CAV HAV  SING N N 34 
QPP CAU CAW  SING N N 35 
QPP CAU NAT  SING Y N 36 
QPP CAW HAW1 SING N N 37 
QPP CAW HAW2 SING N N 38 
QPP CAW HAW3 SING N N 39 
QPP NAT NAS  SING Y N 40 
QPP NAT HAT  SING N N 41 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
QPP SMILES           ACDLabs              10.04 n2c(Nc1nnc(c1)C)c4ccccc4nc2c3ccccc3                                                                                                
QPP InChI            InChI                1.02b InChI=1/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)/f/h20,22H 
QPP InChIKey         InChI                1.02b JYCUVOXSZBECAY-MMRXBHCZCR                                                                                                          
QPP SMILES_CANONICAL CACTVS               3.341 Cc1[nH]nc(Nc2nc(nc3ccccc23)c4ccccc4)c1                                                                                             
QPP SMILES           CACTVS               3.341 Cc1[nH]nc(Nc2nc(nc3ccccc23)c4ccccc4)c1                                                                                             
QPP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(n[nH]1)Nc2c3ccccc3nc(n2)c4ccccc4                                                                                             
QPP SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(n[nH]1)Nc2c3ccccc3nc(n2)c4ccccc4                                                                                             
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
QPP "SYSTEMATIC NAME" ACDLabs              10.04 N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine  
QPP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(5-methyl-1H-pyrazol-3-yl)-2-phenyl-quinazolin-4-amine 
# 
